N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide

C25H21ClF2N2O4S2 — CID 58941172

IUPACN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2nccs2)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C25H21ClF2N2O4S2/c1-33-23-9-7-18(14-24(23)34-2)36(31,32)30(15-25-29-10-11-35-25)22-8-6-17(26)12-16(22)13-19-20(27)4-3-5-21(19)28/h3-12,14H,13,15H2,1-2H3
InChIKeyLBEBNCLEGRCNMD-UHFFFAOYSA-N
MW551.04 g/mol
LogP6.08
Rot. Bonds9

About N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide

N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide (PubChem CID 58941172) has the molecular formula C25H21ClF2N2O4S2 and a molecular weight of 551.04 g/mol. Its IUPAC name is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
PubChem CID58941172
Molecular FormulaC25H21ClF2N2O4S2
Molecular Weight551.04 g/mol
Exact Mass550.06
IUPAC NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2nccs2)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C25H21ClF2N2O4S2/c1-33-23-9-7-18(14-24(23)34-2)36(31,32)30(15-25-29-10-11-35-25)22-8-6-17(26)12-16(22)13-19-20(27)4-3-5-21(19)28/h3-12,14H,13,15H2,1-2H3
InChIKeyLBEBNCLEGRCNMD-UHFFFAOYSA-N
XLogP6.08
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68563791
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(cyclopropylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 58941394
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 58941195
N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68572431
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(3,4-dihydropyridin-4-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 143193953
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 58941270
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide;hydrochloride
CID 67148399
2-[4-bromo-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941432
N-[4-chloro-2-[(2-chlorophenyl)methyl]phenyl]-3,4-dimethoxy-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 59749751
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68564783
N-[2-[(2,6-difluorophenyl)methyl]-4-methylphenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 68563763
4-[4-chloro-2-[(2,5-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]butanamide
CID 58941366

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide (CID 58941172) is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2nccs2)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC.
What is the InChIKey of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
The InChIKey is LBEBNCLEGRCNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N2O4S2/c1-33-23-9-7-18(14-24(23)34-2)36(31,32)30(15-25-29-10-11-35-25)22-8-6-17(26)12-16(22)13-19-20(27)4-3-5-21(19)28/h3-12,14H,13,15H2,1-2H3.
What are the key properties of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide has a molecular weight of 551.04 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 58941172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).